MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01897725

Type: Ionized
Formula: C₁₈H₂₃N₂O₂S+

SMILES:

S1(=O)(=O)CC(NCc2ccccc2)C([NH2+]Cc2ccccc2)C1

InChI:

InChI=1/C18H22N2O2S/c21-23(22)13-17(19-11-15-7-3-1-4-8-15)18(14-23)20-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5273 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.89584	SlogP: 1.2382	Reactive groups: 0

Topological Properties
Globularity: 0.079386	Sterimol/B1: 2.53233	Sterimol/B2: 3.18547	Sterimol/B3: 3.65605
Sterimol/B4: 10.1516	Sterimol/L: 15.0097

Surface and Volume Properties
Accessible surface: 602.205	Positive charged surface: 348.819	Negative charged surface: 253.386	Volume: 325.125
Hydrophobic surface: 494.945	Hydrophilic surface: 107.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01897724
IBS-ZINC04814050